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{
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"results": [
{
"id": "mp-1213924",
"created_at": "2022-09-04T14:39:44.923088Z",
"structure_string": "Cd4 Hg4 H2 S4 O20\n1.0\n6.346394 0.000000 0.000000\n0.000000 7.873942 0.000000\n0.000000 5.466822 10.352026\nCd Hg H S O\n4 4 2 4 20\ndirect\n0.499219 0.745971 0.079839 Cd\n0.500781 0.254029 0.920161 Cd\n0.499219 0.254029 0.420161 Cd\n0.500781 0.745971 0.579839 Cd\n0.282123 0.000000 0.250000 Hg\n0.717877 0.000000 0.750000 Hg\n0.000000 0.000000 0.000000 Hg\n0.000000 0.000000 0.500000 Hg\n0.274625 0.500000 0.250000 H\n0.725375 0.500000 0.750000 H\n0.780183 0.668247 0.354564 S\n0.219817 0.331753 0.645436 S\n0.780183 0.331753 0.145436 S\n0.219817 0.668247 0.854564 S\n0.764494 0.735869 0.455427 O\n0.235506 0.264131 0.544573 O\n0.764494 0.264131 0.044573 O\n0.235506 0.735869 0.955427 O\n0.749101 0.543642 0.082446 O\n0.250899 0.456358 0.917554 O\n0.749101 0.456358 0.417554 O\n0.250899 0.543642 0.582446 O\n0.986860 0.722975 0.290508 O\n0.013140 0.277025 0.709492 O\n0.986860 0.277025 0.209492 O\n0.013140 0.722975 0.790508 O\n0.603905 0.764662 0.258612 O\n0.396095 0.235338 0.741388 O\n0.603905 0.235338 0.241388 O\n0.396095 0.764662 0.758612 O\n0.297846 0.994805 0.430777 O\n0.702154 0.005195 0.569223 O\n0.297846 0.005195 0.069223 O\n0.702154 0.994805 0.930777 O\n",
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"formula_full": "Cd4 Hg4 H2 S4 O20",
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"spacegroup": 13
},
{
"id": "mp-694932",
"created_at": "2022-09-04T14:39:44.955873Z",
"structure_string": "Na2 Co6 O12\n1.0\n4.137365 -2.692479 0.000000\n4.137365 2.692479 0.000000\n2.385177 0.000000 4.321824\nNa Co O\n2 6 12\ndirect\n0.185091 0.185091 0.185091 Na\n0.814909 0.814909 0.814909 Na\n0.412208 0.737907 0.098661 Co\n0.587792 0.901339 0.262093 Co\n0.737907 0.098661 0.412208 Co\n0.098661 0.412208 0.737907 Co\n0.901339 0.262093 0.587792 Co\n0.262093 0.587792 0.901339 Co\n0.051609 0.051609 0.051609 O\n0.674942 0.674942 0.674942 O\n0.433237 0.060525 0.763548 O\n0.566763 0.236452 0.939475 O\n0.566193 0.566193 0.566193 O\n0.433807 0.433807 0.433807 O\n0.763548 0.433237 0.060525 O\n0.939475 0.566763 0.236452 O\n0.325058 0.325058 0.325058 O\n0.948391 0.948391 0.948391 O\n0.060525 0.763548 0.433237 O\n0.236452 0.939475 0.566763 O\n",
"nsites": 20,
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"elements": [
"Na",
"Co",
"O"
],
"chemical_system": "Co-Na-O",
"density": 10.201948179036288,
"density_atomic": 0.20770969221004137,
"volume": 96.28823665953675,
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"formula_full": "Na2 Co6 O12",
"formula_reduced": "Na(CoO2)3",
"formula_anonymous": "AB3C6",
"energy": -28.18594455,
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"updated_at": "2021-11-28T01:34:42.612000Z",
"spacegroup": 155
},
{
"id": "mp-650277",
"created_at": "2022-09-04T14:39:44.967487Z",
"structure_string": "Pr24 Si16 Ni28\n1.0\n5.951790 0.000000 0.000000\n0.000000 7.438188 0.000000\n0.000000 0.000000 29.785811\nPr Si Ni\n24 16 28\ndirect\n0.873081 0.521036 0.250000 Pr\n0.886301 0.617036 0.920724 Pr\n0.623584 0.250000 0.500000 Pr\n0.606084 0.612241 0.818059 Pr\n0.393916 0.387759 0.318059 Pr\n0.393916 0.112241 0.818059 Pr\n0.126919 0.478964 0.750000 Pr\n0.376416 0.750000 0.000000 Pr\n0.113699 0.382964 0.420724 Pr\n0.606084 0.887759 0.181941 Pr\n0.113699 0.117036 0.920724 Pr\n0.886301 0.882964 0.420724 Pr\n0.376416 0.750000 0.500000 Pr\n0.126919 0.021036 0.250000 Pr\n0.113699 0.382964 0.079276 Pr\n0.606084 0.612241 0.681941 Pr\n0.873081 0.978964 0.750000 Pr\n0.113699 0.117036 0.579276 Pr\n0.606084 0.887759 0.318059 Pr\n0.393916 0.112241 0.681941 Pr\n0.886301 0.617036 0.579276 Pr\n0.886301 0.882964 0.079276 Pr\n0.623584 0.250000 0.000000 Pr\n0.393916 0.387759 0.181941 Pr\n0.111969 0.769234 0.672338 Si\n0.391020 0.465477 0.583060 Si\n0.608980 0.534523 0.416940 Si\n0.608980 0.534523 0.083060 Si\n0.391020 0.034523 0.083060 Si\n0.888031 0.269234 0.827662 Si\n0.888031 0.230766 0.327662 Si\n0.391020 0.465477 0.916940 Si\n0.888031 0.269234 0.672338 Si\n0.111969 0.730766 0.327662 Si\n0.608980 0.965477 0.916940 Si\n0.111969 0.730766 0.172338 Si\n0.608980 0.965477 0.583060 Si\n0.391020 0.034523 0.416940 Si\n0.111969 0.769234 0.827662 Si\n0.888031 0.230766 0.172338 Si\n0.645809 0.257474 0.890296 Ni\n0.150189 0.094486 0.018269 Ni\n0.841060 0.971600 0.851974 Ni\n0.312090 0.824721 0.750000 Ni\n0.354191 0.757474 0.890296 Ni\n0.150189 0.405514 0.518269 Ni\n0.841060 0.528400 0.148026 Ni\n0.849811 0.905514 0.518269 Ni\n0.150189 0.094486 0.481731 Ni\n0.354191 0.757474 0.609704 Ni\n0.841060 0.528400 0.351974 Ni\n0.158940 0.028400 0.351974 Ni\n0.158940 0.471600 0.851974 Ni\n0.849811 0.594486 0.481731 Ni\n0.158940 0.471600 0.648026 Ni\n0.687910 0.175279 0.250000 Ni\n0.645809 0.242526 0.390296 Ni\n0.645809 0.242526 0.109704 Ni\n0.849811 0.905514 0.981731 Ni\n0.150189 0.405514 0.981731 Ni\n0.687910 0.324721 0.750000 Ni\n0.158940 0.028400 0.148026 Ni\n0.841060 0.971600 0.648026 Ni\n0.849811 0.594486 0.018269 Ni\n0.312090 0.675279 0.250000 Ni\n0.354191 0.742526 0.109704 Ni\n0.645809 0.257474 0.609704 Ni\n0.354191 0.742526 0.390296 Ni\n",
"nsites": 68,
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"elements": [
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"Si",
"Ni"
],
"chemical_system": "Ni-Pr-Si",
"density": 6.8940539396505045,
"density_atomic": 0.05156852777328351,
"volume": 1318.633727512176,
"volume_molar": 11.677938114649717,
"formula_full": "Pr24 Si16 Ni28",
"formula_reduced": "Pr6Si4Ni7",
"formula_anonymous": "A4B6C7",
"energy": -404.02397349,
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"energy_above_hull": null,
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"energy_uncorrected": -404.02397349,
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"updated_at": "2021-11-28T01:34:33.900000Z",
"spacegroup": 57
},
{
"id": "mp-753983",
"created_at": "2022-09-04T14:39:44.974457Z",
"structure_string": "In4 Hg2 O8\n1.0\n0.000000 4.713343 4.713343\n4.713343 0.000000 4.713343\n4.713343 4.713343 0.000000\nIn Hg O\n4 2 8\ndirect\n0.125000 0.125000 0.625000 In\n0.125000 0.625000 0.125000 In\n0.625000 0.125000 0.125000 In\n0.125000 0.125000 0.125000 In\n0.750000 0.750000 0.750000 Hg\n0.500000 0.500000 0.500000 Hg\n0.890642 0.890642 0.890642 O\n0.328073 0.890642 0.890642 O\n0.359358 0.359358 0.921927 O\n0.359358 0.921927 0.359358 O\n0.890642 0.328073 0.890642 O\n0.890642 0.890642 0.328073 O\n0.921927 0.359358 0.359358 O\n0.359358 0.359358 0.359358 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 7.837642336688878,
"density_atomic": 0.06685146111207718,
"volume": 209.41950657636116,
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"formula_full": "In4 Hg2 O8",
"formula_reduced": "In2HgO4",
"formula_anonymous": "AB2C4",
"energy": -73.6432651,
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"updated_at": "2021-11-28T01:34:35.060000Z",
"spacegroup": 227
},
{
"id": "mp-1206440",
"created_at": "2022-09-04T14:39:44.976134Z",
"structure_string": "Cs2 Li1 Cr1 F6\n1.0\n3.164434 -5.480961 0.000000\n3.164434 5.480961 0.000000\n0.000000 0.000000 5.197370\nCs Li Cr F\n2 1 1 6\ndirect\n0.333333 0.666667 0.229327 Cs\n0.666667 0.333333 0.770673 Cs\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Cr\n0.859725 0.140275 0.267276 F\n0.140275 0.859725 0.732724 F\n0.859725 0.719449 0.267276 F\n0.140275 0.280551 0.732724 F\n0.280551 0.140275 0.267276 F\n0.719449 0.859725 0.732724 F\n",
"nsites": 10,
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"elements": [
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"Li",
"Cr",
"F"
],
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"volume": 180.28781897423553,
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"formula_full": "Cs2 Li1 Cr1 F6",
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"spacegroup": 164
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{
"id": "mp-758608",
"created_at": "2022-09-04T14:39:44.990994Z",
"structure_string": "Li8 V4 Fe10 O24\n1.0\n2.532243 -4.454578 -0.024713\n7.878332 4.478507 0.000000\n-0.972651 1.711033 9.776965\nLi V Fe O\n8 4 10 24\ndirect\n0.242874 0.079525 0.995623 Li\n0.762987 0.077857 0.507566 Li\n0.491896 0.420920 0.753015 Li\n0.748297 0.416419 0.500983 Li\n0.257126 0.579525 0.504377 Li\n0.737013 0.577857 0.992434 Li\n0.008104 0.920920 0.746985 Li\n0.751703 0.916419 0.999017 Li\n0.004551 0.254562 0.757043 V\n0.495319 0.253012 0.244344 V\n0.004681 0.753012 0.255656 V\n0.495449 0.754562 0.742957 V\n0.001578 0.077094 0.257998 Fe\n0.496100 0.074384 0.742822 Fe\n0.256404 0.244152 0.503337 Fe\n0.741597 0.253619 0.997996 Fe\n0.011200 0.421430 0.251831 Fe\n0.003900 0.574384 0.757178 Fe\n0.498422 0.577094 0.242002 Fe\n0.243596 0.744152 0.996663 Fe\n0.758403 0.753619 0.502004 Fe\n0.488800 0.921430 0.248169 Fe\n0.126360 0.100927 0.639661 O\n0.403553 0.094509 0.364215 O\n0.364739 0.235980 0.865221 O\n0.614421 0.090839 0.121582 O\n0.864656 0.100305 0.875905 O\n0.112134 0.250448 0.135133 O\n0.111304 0.408562 0.640586 O\n0.651611 0.239152 0.639815 O\n0.866532 0.260455 0.365547 O\n0.370505 0.412139 0.373372 O\n0.639362 0.408747 0.128642 O\n0.865926 0.406370 0.867672 O\n0.096447 0.594509 0.135785 O\n0.373640 0.600927 0.860339 O\n0.135261 0.735980 0.634779 O\n0.635344 0.600305 0.624095 O\n0.387866 0.750448 0.364867 O\n0.885579 0.590839 0.378418 O\n0.848389 0.739152 0.860185 O\n0.129495 0.912139 0.126628 O\n0.388696 0.908562 0.859414 O\n0.633468 0.760454 0.134453 O\n0.634074 0.906370 0.632328 O\n0.860638 0.908747 0.371358 O\n",
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"formula_full": "Li8 V4 Fe10 O24",
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{
"id": "mp-1394463",
"created_at": "2022-09-04T14:39:45.031462Z",
"structure_string": "Ca2 Sb2 F10\n1.0\n3.530451 4.831608 0.000000\n-3.530451 4.831608 0.000000\n0.000000 3.556680 7.492254\nCa Sb F\n2 2 10\ndirect\n0.532664 0.472220 0.749576 Ca\n0.472220 0.532664 0.249576 Ca\n0.006382 0.000353 0.001796 Sb\n0.000353 0.006382 0.501796 Sb\n0.133029 0.869441 0.245152 F\n0.869441 0.133030 0.745152 F\n0.226171 0.269853 0.376147 F\n0.736170 0.778111 0.130761 F\n0.702932 0.321555 0.040144 F\n0.678661 0.311174 0.462515 F\n0.311174 0.678661 0.962515 F\n0.321555 0.702932 0.540144 F\n0.269853 0.226171 0.876147 F\n0.778111 0.736170 0.630761 F\n",
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"volume": 255.60207068308665,
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"formula_full": "Ca2 Sb2 F10",
"formula_reduced": "CaSbF5",
"formula_anonymous": "ABC5",
"energy": -77.06206295,
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"updated_at": "2021-11-28T01:34:43.896000Z",
"spacegroup": 15
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{
"id": "mp-570051",
"created_at": "2022-09-04T14:39:45.091021Z",
"structure_string": "Tl2 Sn1 Hg1 Te4\n1.0\n-4.335950 4.335950 3.668409\n4.335950 -4.335950 3.668409\n4.335950 4.335950 -3.668409\nTl Sn Hg Te\n2 1 1 4\ndirect\n0.000000 0.500000 0.500000 Tl\n0.500000 0.000000 0.500000 Tl\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.000000 Hg\n0.942453 0.942453 0.360984 Te\n0.057547 0.418531 0.000000 Te\n0.418531 0.057547 0.000000 Te\n0.581469 0.581469 0.639016 Te\n",
"nsites": 8,
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"formula_full": "Tl2 Sn1 Hg1 Te4",
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{
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{
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{
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"structure_string": "Na1 Hf8 N8 Cl8\n1.0\n3.632728 0.000000 0.000000\n0.000000 6.230397 0.000000\n0.000000 2.009879 19.709474\nNa Hf N Cl\n1 8 8 8\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.606625 0.678765 Hf\n0.000000 0.105538 0.679288 Hf\n0.500000 0.393375 0.321235 Hf\n0.000000 0.894462 0.320712 Hf\n0.000000 0.400203 0.806487 Hf\n0.500000 0.897485 0.807775 Hf\n0.000000 0.599797 0.193513 Hf\n0.500000 0.102515 0.192225 Hf\n0.500000 0.568182 0.789781 N\n0.000000 0.069999 0.790382 N\n0.500000 0.431818 0.210219 N\n0.000000 0.930001 0.209618 N\n0.000000 0.434361 0.699980 N\n0.500000 0.934186 0.700555 N\n0.000000 0.565639 0.300020 N\n0.500000 0.065814 0.299445 N\n0.500000 0.802865 0.090649 Cl\n0.000000 0.302923 0.092823 Cl\n0.500000 0.197135 0.909351 Cl\n0.000000 0.697077 0.907177 Cl\n0.500000 0.695647 0.413020 Cl\n0.000000 0.195479 0.413069 Cl\n0.500000 0.304353 0.586980 Cl\n0.000000 0.804521 0.586931 Cl\n",
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{
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}